57998873
  -OEChem-05052416293D

 51 50  0     0  0  0  0  0  0999 V2000
    8.6223   -3.2136   -0.7222 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4755   -2.1205    1.2679 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4521    1.1966    0.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0757    0.1371   -0.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2849    1.9062   -0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2920   -0.5632    0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0528   -0.9878   -0.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2640   -0.5496    0.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5067   -1.4637    0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6829    2.9891    0.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8679   -0.0628   -0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7375   -1.0543    0.8702 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8917   -1.6341   -0.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4927    3.7037    0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6388   -0.4609   -1.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9105   -1.9859    0.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0588   -2.3271    0.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3693    2.7923   -0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5163    0.4524   -0.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5495    2.0489   -0.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5981    1.1974   -0.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1015    0.7257    1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2147    1.9336    0.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4101    0.6028   -1.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3198   -0.6126   -0.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6303    2.3624   -1.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5259    1.1612   -0.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0538   -0.5652    1.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5545    0.4689    0.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7867   -2.0195   -0.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2826   -0.9721   -1.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0248    0.1992    0.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9359   -0.9937    1.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7549   -1.4506   -1.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2388   -2.4981    0.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3704    2.5390    1.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4537    3.7327    1.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1465    0.9732   -0.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6284   -0.0921    0.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0249   -0.0280    0.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4996   -1.0686    1.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1398   -2.3946   -0.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2478   -1.1841   -1.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1599    4.5084    0.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8082    4.1772   -0.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8825   -0.4487   -2.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3422   -1.4861   -0.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6636   -3.0161    0.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7803   -1.6761    1.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1920   -1.9709   -0.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3939   -3.6699   -0.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 51  1  0  0  0  0
  2 17  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  8  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 10  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 11  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 13  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 12  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 14  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 15  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 16  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 17  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 18  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 19  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 18 20  3  0  0  0  0
 19 21  3  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57998873

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
60
78
58
54
89
30
4
12
9
21
82
34
36
83
15
8
55
18
33
50
63
88
41
86
43
73
22
77
62
13
68
70
65
48
14
69
2
90
56
24
46
49
35
40
61
94
32
39
26
92
37
38
84
76
53
75
57
72
95
91
66
85
31
10
20
81
25
67
87
42
93
45
5
44
3
71
28
6
17
47
16
52
51
7
64
79
19
23
29
80
27
74
59
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.65
13 0.06
14 0.2
15 0.2
17 0.66
18 -0.2
19 -0.2
2 -0.57
51 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 16 hydrophobe
1 2 acceptor
3 1 2 17 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0374FE1900000001

> <PUBCHEM_MMFF94_ENERGY>
-0.8255

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.354

> <PUBCHEM_SHAPE_FINGERPRINT>
10533779 1 8646477506621119246
10666366 153 18113610206454561509
11638347 137 18336269063727012603
11761917 87 18261967327332772195
12592606 108 18409731759761877305
13533116 47 18270960279474896153
14142895 15 8574715689911253985
14202775 3 18189620613831163403
14216079 64 18411419522478249317
14347424 109 17988362684280938097
14359421 15 17822005368349925258
14617042 71 9367350345040878635
15419008 145 18130795525899845401
20165401 70 18342172323612139807
20982279 24 17822868571641472619
21130935 74 18125438868367717899
21130990 3 18340209596804530702
21150785 3 11747202594733228285
21344244 181 18114461244716347346
22864921 267 18131627911023303176
22899556 105 17968371226805134826
270888 7 8934992686327765428
2835820 83 18410857625393851790
2851757 41 18340208493103677526
33532 11 18410854404146501325
5283384 27 10375869679818974365
57828716 42 18411140226717208270
6327066 14 8502363448021103728
636783 164 17488744459291279137

> <PUBCHEM_SHAPE_MULTIPOLES>
420.43
36.99
3.97
0.93
43.88
1.63
-0.04
-48.26
-8.42
-9.19
-0.35
-0.03
-0.15
1.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
783.958

> <PUBCHEM_SHAPE_VOLUME>
260.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$